RT Conference Proceedings
T1 Electric field and charged cluster dual model for Potential Depdendent Surface-Enhanced Raman Spectroscopy
A1 Otero-Fernández-de-Molina, Juan Carlos
A1 Ávila-Ferrer, Francisco José
A1 García-González, Francisco
A1 Aranda Ruiz, Daniel
K1 Espectroscopía
AB The computation of electrochemical systems is very challenging because of the manyvariables involved.1 Among them, the effect of the electrode potential is particularlycomplex to be introduced in atomistic models. In this work, we propose a model wherethe surface excess of charge has been modelled with the tetrahedral-like clusters[Ag19]+, [Ag20]0 and [Ag19]-. We then modulate the effect of other surface chargesimplicitly as an external electric field and correlated a calculated magnitude like theelectric charge on the adsorbate with the electrode potential, a purely experimentalone.This model is tested with the potential-dependent Surface-Enhanced Raman Scattering(SERS) of pyridine. Namely, we investigated the changes in the Raman shifts andrelative intensities due to the potential, and evaluated the different contributions(electromagnetic, charge-transfer) to the SERS spectra. Our preliminary results nicelyreproduce the experimental trends and reveal that enhancement factors up to 107 areachieved when the charge-transfer state interact with the bright local excitations of themetal cluster.
YR 2022
FD 2022
LK https://hdl.handle.net/10630/25221
UL https://hdl.handle.net/10630/25221
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 21 ene 2026